Gaussian 09 GINC-KIMIK2027 CBGUSER 000232855 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,11,12,13,14,24,23,7,8,10,9,5,6,4,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:38O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s7;s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s3s20s22;s4s19s21;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29970.inp" -scrdir="/scratch/" chk=000232855.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 9 10 23 37 24 38 7 9 25 8 10 26 10 11 9 12 13 27 14 28 15 17 16 18 19 29 20 30 21 31 22 32 24 33 23 34 24 35 23 36 1.2175 1.2175 1.3721 0.9893 1.3721 0.9893 1.4203 1.4046 1.0271 1.4203 1.4046 1.0271 1.503 1.35 1.503 1.3499 1.466 1.1011 1.466 1.1011 1.405 1.4094 1.405 1.4094 1.3954 1.0913 1.3954 1.0913 1.3901 1.0917 1.3901 1.0917 1.4026 1.0854 1.4026 1.0854 1.4069 1.0887 1.4069 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 23 24 7 7 9 8 8 10 5 5 10 6 6 9 1 1 5 2 2 6 7 7 13 8 8 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 24 16 16 23 17 17 24 18 18 23 3 3 20 4 4 19 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 38 9 25 25 10 26 26 10 11 11 9 12 12 5 8 8 6 7 7 13 27 27 14 28 28 15 17 17 16 18 18 19 29 29 20 30 30 21 31 31 22 32 32 24 33 33 23 34 34 24 35 35 23 36 36 20 22 22 19 21 21 112.2822 112.2821 124.441 117.5988 117.943 124.441 117.598 117.9437 117.4598 123.5506 118.984 117.4609 123.5484 118.9851 118.5075 123.7378 117.7529 118.5076 123.7377 117.7529 125.6601 119.0457 115.2926 125.6567 119.0481 115.2937 119.3194 120.813 119.8473 119.3205 120.8109 119.8483 120.5725 119.8455 119.5808 120.572 119.8461 119.5808 120.5841 119.7093 119.7017 120.5837 119.7085 119.7029 118.359 120.5094 121.1313 118.359 120.5089 121.1318 118.3992 121.9404 119.66 118.3992 121.9408 119.6596 122.6713 115.0972 122.2315 122.671 115.0975 122.2314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 37 37 38 38 9 9 25 25 7 7 25 25 10 10 26 26 8 8 26 26 5 5 11 11 5 5 10 10 6 6 12 12 6 6 9 9 7 7 27 27 8 8 28 28 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 29 29 14 14 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 36 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 23 23 23 23 20 22 19 21 10 11 10 11 1 8 1 8 9 12 9 12 2 7 2 7 2 6 2 6 13 27 13 27 1 5 1 5 14 28 14 28 15 17 15 17 16 18 16 18 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 24 33 24 33 23 34 23 34 24 35 24 35 23 36 23 36 4 21 4 21 3 22 3 22 4 19 4 19 3 20 3 20 -0.0949 179.8378 -0.096 179.8361 6.2097 -174.664 -172.2456 6.8807 -179.616 0.8434 -1.1656 179.2938 6.1932 -174.6788 -172.2548 6.8732 -179.6037 0.8599 -1.1607 179.303 173.4572 -7.0328 -5.7104 173.7996 1.9884 -177.535 -178.8978 1.5788 173.468 -7.0175 -5.7013 173.8133 1.9862 -177.5424 -178.8983 1.5731 -124.0748 57.5658 55.4643 -122.895 -124.0603 57.578 55.4839 -122.8778 -179.3615 1.0362 -0.986 179.4117 178.9953 -0.1917 0.6446 -178.5425 -179.3614 1.0359 -0.9837 179.4135 178.9957 -0.1942 0.6427 -178.5472 0.6775 -179.5295 -179.7191 0.0739 0.6765 -179.5296 -179.7198 0.0742 -0.0126 -179.8139 179.1745 -0.6268 -0.0123 -179.8144 179.1777 -0.6245 179.8933 -0.0341 0.1016 -179.8257 179.8934 -0.0346 0.1008 -179.8272 179.7707 -0.2968 -0.4233 179.5092 179.771 -0.2959 -0.4222 179.5109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 11572 LenP2D= 36554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.94D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00746 0.01085 0.01153 0.01216 0.01281 0.01527 0.01550 0.01677 0.01729 0.01751 0.01808 0.01961 0.01982 0.02001 0.02030 0.02037 0.02042 0.02060 0.02060 0.02068 0.02072 0.02079 0.02092 0.02101 0.02104 0.02111 0.02115 0.02118 0.02141 0.02147 0.02320 0.02751 0.03345 0.04634 0.14173 0.15785 0.15949 0.15976 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16005 0.16016 0.16051 0.16429 0.21896 0.22000 0.22002 0.22826 0.22956 0.23166 0.23567 0.23798 0.23916 0.23998 0.24421 0.24964 0.24967 0.24983 0.24995 0.24996 0.24999 0.26327 0.31198 0.31280 0.32118 0.33562 0.33639 0.34617 0.34665 0.34674 0.34784 0.34966 0.34993 0.35345 0.35457 0.36227 0.37676 0.39497 0.41116 0.41538 0.41578 0.42221 0.42580 0.43229 0.43231 0.43624 0.44245 0.44618 0.44669 0.44772 0.45371 0.45618 0.46173 0.46952 0.48352 0.49612 0.49677 0.50570 0.51794 0.55032 0.56931 0.83516 0.96487 RFO step: Lambda=-2.92365152D-08. 1 2 3 0.00187032 0.00000142 0.00000000 0.00000042 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.39797 2.39797 2.64837 1.87004 2.64837 1.87004 2.67071 2.64422 1.93612 2.67071 2.64422 1.93612 2.82301 2.60460 2.82301 2.60460 2.76586 2.07348 2.76586 2.07348 2.69807 2.70609 2.69807 2.70609 2.65688 2.07132 2.65688 2.07132 2.65499 2.07049 2.65499 2.07048 2.67872 2.07417 2.67872 2.07417 2.67418 2.06689 2.67418 2.06689 1.94173 1.94173 2.22352 2.06516 1.99296 2.22352 2.06516 1.99296 2.03714 2.18044 2.06457 2.03714 2.18045 2.06456 2.10454 2.16101 2.01762 2.10454 2.16101 2.01762 2.26985 1.97180 2.04106 2.26985 1.97180 2.04106 2.06057 2.17721 2.04487 2.06057 2.17721 2.04487 2.12670 2.07468 2.08172 2.12670 2.07468 2.08172 2.12090 2.10333 2.05601 2.12090 2.10332 2.05601 2.08568 2.09492 2.10258 2.08568 2.09492 2.10258 2.09149 2.11708 2.07450 2.09149 2.11708 2.07450 2.14881 2.03825 2.09599 2.14881 2.03825 2.09599 0.00925 3.13360 0.00926 3.13361 0.09736 -3.09417 -2.98068 0.11097 -3.13337 0.01518 -0.05310 3.09545 0.09736 -3.09419 -2.98068 0.11096 -3.13336 0.01518 -0.05310 3.09545 3.03961 -0.10919 -0.05549 3.07890 0.08527 -3.02169 -3.10699 0.06924 3.03961 -0.10919 -0.05547 3.07891 0.08527 -3.02169 -3.10700 0.06923 -2.73851 0.43941 0.36732 -2.73795 -2.73849 0.43944 0.36733 -2.73792 3.13710 0.00942 -0.03805 3.11746 3.13577 0.07854 0.03021 -3.02702 3.13710 0.00942 -0.03805 3.11746 3.13577 0.07855 0.03021 -3.02701 0.01515 -3.13112 -3.14041 -0.00350 0.01515 -3.13112 -3.14041 -0.00350 0.00030 -3.12489 3.05973 -0.06546 0.00030 -3.12489 3.05972 -0.06547 3.14077 0.01696 0.00388 -3.11992 3.14077 0.01696 0.00388 -3.11992 3.13374 -0.02455 -0.02385 3.10105 3.13374 -0.02455 -0.02385 3.10105 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00041 -0.00026 -0.00040 -0.00027 0.00219 0.00172 0.00096 0.00049 -0.00124 -0.00129 -0.00006 -0.00010 0.00218 0.00173 0.00094 0.00049 -0.00125 -0.00128 -0.00006 -0.00009 -0.00090 -0.00086 -0.00046 -0.00043 0.00044 0.00052 -0.00003 0.00005 -0.00090 -0.00086 -0.00048 -0.00043 0.00043 0.00050 -0.00004 0.00004 -0.00006 -0.00004 -0.00014 -0.00012 -0.00010 -0.00009 -0.00017 -0.00017 0.00011 0.00009 0.00009 0.00007 -0.00019 -0.00020 -0.00017 -0.00018 0.00011 0.00008 0.00010 0.00007 -0.00018 -0.00021 -0.00017 -0.00020 0.00007 -0.00001 0.00009 0.00002 0.00006 -0.00001 0.00009 0.00002 0.00009 0.00003 0.00010 0.00005 0.00009 0.00003 0.00011 0.00006 -0.00001 -0.00015 0.00007 -0.00008 -0.00001 -0.00016 0.00007 -0.00008 -0.00006 0.00008 0.00000 0.00013 -0.00006 0.00008 0.00000 0.00014 2.39794 2.39794 2.64838 1.87005 2.64838 1.87005 2.67077 2.64424 1.93610 2.67077 2.64424 1.93610 2.82304 2.60458 2.82305 2.60458 2.76584 2.07350 2.76584 2.07350 2.69808 2.70609 2.69808 2.70609 2.65688 2.07131 2.65688 2.07131 2.65500 2.07047 2.65500 2.07047 2.67872 2.07416 2.67872 2.07416 2.67416 2.06689 2.67416 2.06689 1.94172 1.94172 2.22348 2.06511 1.99311 2.22348 2.06511 1.99311 2.03712 2.18042 2.06459 2.03712 2.18042 2.06458 2.10456 2.16105 2.01755 2.10456 2.16105 2.01755 2.26985 1.97178 2.04107 2.26985 1.97178 2.04108 2.06057 2.17720 2.04487 2.06058 2.17720 2.04487 2.12671 2.07468 2.08171 2.12671 2.07468 2.08171 2.12089 2.10333 2.05602 2.12089 2.10332 2.05602 2.08566 2.09493 2.10259 2.08566 2.09493 2.10259 2.09149 2.11703 2.07455 2.09149 2.11703 2.07455 2.14879 2.03825 2.09601 2.14879 2.03825 2.09601 0.00884 3.13334 0.00885 3.13334 0.09955 -3.09245 -2.97972 0.11146 -3.13461 0.01389 -0.05316 3.09534 0.09954 -3.09246 -2.97974 0.11144 -3.13461 0.01390 -0.05315 3.09536 3.03871 -0.11005 -0.05595 3.07847 0.08571 -3.02117 -3.10702 0.06929 3.03871 -0.11004 -0.05595 3.07848 0.08569 -3.02119 -3.10704 0.06927 -2.73857 0.43938 0.36717 -2.73807 -2.73858 0.43936 0.36716 -2.73809 3.13721 0.00951 -0.03795 3.11753 3.13558 0.07834 0.03004 -3.02720 3.13721 0.00950 -0.03795 3.11753 3.13558 0.07834 0.03004 -3.02721 0.01522 -3.13113 -3.14031 -0.00348 0.01522 -3.13113 -3.14031 -0.00348 0.00039 -3.12486 3.05983 -0.06542 0.00039 -3.12486 3.05983 -0.06542 3.14076 0.01681 0.00394 -3.12000 3.14076 0.01681 0.00395 -3.12000 3.13368 -0.02447 -0.02386 3.10118 3.13368 -0.02446 -0.02385 3.10118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.007363 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 9 10 23 37 24 38 7 9 25 8 10 26 10 11 9 12 13 27 14 28 15 17 16 18 19 29 20 30 21 31 22 32 24 33 23 34 24 35 23 36 1.269 1.269 1.4015 0.9896 1.4015 0.9896 1.4133 1.3993 1.0245 1.4133 1.3993 1.0245 1.4939 1.3783 1.4939 1.3783 1.4636 1.0972 1.4636 1.0972 1.4278 1.432 1.4278 1.432 1.406 1.0961 1.406 1.0961 1.405 1.0957 1.405 1.0957 1.4175 1.0976 1.4175 1.0976 1.4151 1.0938 1.4151 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 23 24 7 7 9 8 8 10 5 5 10 6 6 9 1 1 5 2 2 6 7 7 13 8 8 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 24 16 16 23 17 17 24 18 18 23 3 3 20 4 4 19 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 38 9 25 25 10 26 26 10 11 11 9 12 12 5 8 8 6 7 7 13 27 27 14 28 28 15 17 17 16 18 18 19 29 29 20 30 30 21 31 31 22 32 32 24 33 33 23 34 34 24 35 35 23 36 36 20 22 22 19 21 21 111.2528 111.2527 127.3982 118.3248 114.1883 127.3982 118.325 114.1881 116.7194 124.9301 118.291 116.7194 124.9304 118.2907 120.5811 123.8166 115.6011 120.5811 123.8166 115.601 130.0527 112.976 116.9441 130.053 112.9759 116.9439 118.062 124.7449 117.1622 118.062 124.7449 117.1623 121.8512 118.8705 119.2736 121.8512 118.8704 119.2737 121.5185 120.5117 117.8005 121.5184 120.5116 117.8006 119.5007 120.03 120.4687 119.5007 120.03 120.4687 119.8336 121.2998 118.8601 119.8335 121.2999 118.86 123.1179 116.7833 120.0914 123.1179 116.7833 120.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 37 37 38 38 9 9 25 25 7 7 25 25 10 10 26 26 8 8 26 26 5 5 11 11 5 5 10 10 6 6 12 12 6 6 9 9 7 7 27 27 8 8 28 28 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 29 29 14 14 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 23 23 23 20 22 19 21 10 11 10 11 1 8 1 8 9 12 9 12 2 7 2 7 2 6 2 6 13 27 13 27 1 5 1 5 14 28 14 28 15 17 15 17 16 18 16 18 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 24 33 24 33 23 34 23 34 24 35 24 35 23 36 23 36 4 21 4 21 3 22 3 22 4 19 4 19 3 20 3 0.53 179.542 0.5303 179.5425 5.5785 -177.2831 -170.7805 6.3579 -179.5289 0.8695 -3.0424 177.3561 5.578 -177.284 -170.7806 6.3573 -179.5285 0.87 -3.0422 177.3563 174.1567 -6.2562 -3.1792 176.408 4.8855 -173.1302 -178.0173 3.967 174.157 -6.2558 -3.1784 176.4088 4.8855 -173.13 -178.0177 3.9668 -156.905 25.1766 21.0456 -156.8728 -156.9037 25.1783 21.0467 -156.8713 179.7426 0.5397 -2.1798 178.6173 179.6662 4.5 1.7308 -173.4354 179.7427 0.54 -2.18 178.6172 179.6661 4.5004 1.7311 -173.4346 0.8683 -179.4 -179.932 -0.2003 0.8683 -179.4 -179.9321 -0.2004 0.0174 -179.0432 175.3099 -3.7508 0.0172 -179.0433 175.3092 -3.7513 179.9528 0.972 0.2223 -178.7585 179.9527 0.972 0.2222 -178.7585 179.5498 -1.4064 -1.3666 177.6771 179.55 -1.4063 -1.3667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85925 0.96960 0.84203 1.31737 1.06555 1.03165 0.44085 0.19228 0.36374 1.13242 0.85925 0.96960 0.84203 1.31737 1.06555 1.03165 0.44085 0.19229 0.36372 1.13226 0.85947 0.94696 0.88948 1.01656 1.25042 1.20581 0.23331 0.47235 0.41535 1.13226 0.85947 0.94696 0.88948 1.01656 1.25048 1.20575 0.23331 0.47241 0.41529 1.15915 0.83107 0.82322 0.76066 0.98840 0.97078 1.16004 0.18455 0.09936 0.46469 1.15915 0.83107 0.82322 0.76066 0.98840 0.97080 1.16003 0.18454 0.09940 0.46465 1.17435 0.81405 0.76400 0.31808 0.94410 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0.14362 1.17429 0.81412 0.74498 0.52376 0.92532 0.85274 0.87774 0.18000 0.17166 0.14372 1.17432 0.81409 0.75057 0.52825 0.90472 0.85664 0.88168 0.05735 0.21258 0.17484 1.17432 0.81409 0.75058 0.52825 0.90471 0.85673 0.88161 0.05734 0.21255 0.17487 1.17444 0.81402 0.77976 0.29474 0.79344 0.83858 0.91340 -0.01197 0.09769 0.00274 1.17444 0.81402 0.77976 0.29474 0.79342 0.83853 0.91347 -0.01197 0.09781 0.00262 0.48287 0.16533 0.48287 0.16533 0.50442 0.21800 0.50443 0.21798 0.51683 0.23238 0.51683 0.23238 0.51694 0.21452 0.51694 0.21451 0.51763 0.25010 0.51763 0.25010 0.51242 0.22525 0.51242 0.22525 0.48323 0.15930 0.48323 0.15930 0.0000 -0.0002 -2.1820 2.1820 -81.2887 -158.5278 -133.1723 -7.8648 0.0061 0.0079 43.0409 -34.1982 -8.8427 -7.8648 0.0061 0.0079 0.0262 0.0325 21.0104 0.0018 -0.0273 -210.8208 -0.0440 0.0060 10.0068 14.1059 -11310.0266 -1480.7802 -507.2298 -476.1099 -0.3051 -174.6393 0.2209 -0.7001 0.1376 -3016.0624 -2620.0104 -285.1111 0.0269 -0.2339 -31.0864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,11,12,13,14,24,23,7,8,10,9,5,6,4,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:38O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s7;s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s3s20s22;s4s19s21;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478765 0.000000 8.548909 8.217839 0.000000 8.217798 8.548921 15.803402 0.000000 2.318375 3.659674 9.141629 6.753010 0.000000 3.659675 2.318375 6.753031 9.141620 2.737402 0.000000 3.651802 2.439648 9.189344 6.715790 1.413278 2.448681 0.000000 2.439648 3.651804 6.715794 9.189323 2.448681 1.413279 2.911844 0.000000 1.268952 4.212502 8.118558 7.992780 1.399261 2.475386 2.521390 1.493870 0.000000 4.212503 1.268952 7.992809 8.118558 2.475385 1.399261 1.493870 2.521392 2.945622 0.000000 4.792331 2.858468 10.417082 5.720295 2.475421 3.700592 1.378295 4.288596 3.786628 2.466387 0.000000 2.858461 4.792337 5.720293 10.417053 3.700589 2.475426 4.288596 1.378295 2.466383 3.786632 5.664590 0.000000 5.268776 4.311317 11.748740 4.257558 3.131080 5.019001 2.576462 5.366270 4.527659 3.885987 1.463629 6.712493 0.000000 4.311309 5.268797 4.257556 11.748722 5.019005 3.131094 5.366281 2.576466 3.885986 4.527675 6.712505 1.463630 7.890230 0.000000 6.612241 5.042925 12.885181 3.743887 4.474101 6.158346 3.778830 6.649193 5.871677 4.903715 2.479275 8.014094 1.427756 9.143389 0.000000 5.042909 6.612252 3.743887 12.885147 6.158338 4.474107 6.649192 3.778828 4.903706 5.871683 8.014095 2.479275 9.143377 1.427756 10.403405 0.000000 4.881016 5.340311 12.129758 3.693019 3.170012 5.545874 3.206018 5.552479 4.440344 4.661481 2.565517 6.792787 1.432003 8.090582 2.440459 9.271189 0.000000 5.340307 4.881065 3.693018 12.129765 5.545892 3.170044 5.552509 3.206029 4.661488 4.440383 6.792822 2.565516 8.090605 1.432002 9.271226 2.440459 8.452992 0.000000 7.432071 6.441689 14.188160 2.478755 5.484931 7.444013 5.014567 7.802759 6.864016 6.242399 3.787973 9.140160 2.476659 10.343632 1.405959 11.570088 2.824945 10.547554 0.000000 6.441674 7.432091 2.478755 14.188135 7.444010 5.484943 7.802765 5.014567 6.242393 6.864030 9.140169 3.787973 10.343628 2.476659 11.570098 1.405960 10.547526 2.824946 12.784207 0.000000 5.936412 6.676131 13.500932 2.398748 4.478544 6.941835 4.594298 6.886287 5.681110 6.051188 3.842585 8.084293 2.475499 9.420008 2.819448 10.558000 1.404961 9.830500 2.454261 11.861377 0.000000 6.676124 5.936464 2.398746 13.500943 6.941852 4.478573 6.886317 4.594307 6.051194 5.681150 8.084331 3.842584 9.420035 2.475498 10.558042 2.819448 9.830504 1.404961 11.861411 2.454262 11.213502 0.000000 7.148396 7.134944 1.401456 14.471974 7.780656 5.482662 7.902576 5.342935 6.727531 6.779029 9.168383 4.319528 10.465465 2.857576 11.637585 2.439033 10.797977 2.440214 12.915413 1.417516 12.159181 1.415117 0.000000 7.134907 7.148408 14.471979 1.401456 5.482643 7.780649 5.342931 7.902558 6.779003 6.727533 4.319529 9.168359 2.857578 10.465453 2.439034 11.637557 2.440215 10.797988 1.417516 12.915394 1.415117 12.159197 13.153299 0.000000 2.470277 4.507523 10.073377 5.965127 1.024549 3.758504 2.102640 3.358277 2.045102 3.402949 2.700556 4.501080 2.844737 5.888761 4.164575 6.942983 2.534198 6.509833 4.967613 8.273696 3.701131 7.910458 8.697464 4.774267 0.000000 4.507527 2.470275 5.965156 10.073371 3.758504 1.024550 3.358276 2.102643 3.402952 2.045100 4.501082 2.700567 5.888758 2.844759 6.942992 4.164590 6.509817 2.534241 8.273702 4.967634 7.910443 3.701169 4.774295 8.697460 4.777273 0.000000 5.696758 2.395038 10.449550 6.268453 3.395531 3.920538 2.069850 4.806794 4.590439 2.534332 1.097238 6.164635 2.191237 7.039614 2.678373 8.379244 3.488497 6.920873 4.074887 9.398036 4.647623 8.117468 9.278434 4.882824 3.756144 4.526725 0.000000 2.395023 5.696759 6.268448 10.449504 3.920528 3.395533 4.806788 2.069848 2.534322 4.590438 6.164626 1.097238 7.039590 2.191236 8.379231 2.678372 6.920823 3.488491 9.398013 4.074885 8.117413 4.647618 4.882819 9.278394 4.526715 3.756153 6.804350 0.000000 7.169017 4.724122 12.811082 4.636918 4.934370 6.187868 3.994520 6.879809 6.300514 4.847323 2.666251 8.256536 2.179710 9.273391 1.096095 10.553956 3.435929 9.283108 2.164543 11.646315 3.915510 10.502651 11.619549 3.429993 4.806791 6.854033 2.422897 8.734102 0.000000 4.724099 7.169010 4.636920 12.811027 6.187847 4.934365 6.879793 3.994511 4.847304 6.300505 8.256519 2.666247 9.273360 2.179708 10.553937 1.096095 9.283053 3.435928 11.646285 2.164545 10.502589 3.915510 3.429993 11.619501 6.854009 4.806796 8.734096 2.422897 10.781186 0.000000 4.056510 5.301799 11.455593 4.544618 2.632794 5.093939 3.016130 4.896472 3.721590 4.438125 2.835508 6.043865 2.200972 7.368284 3.443410 8.514371 1.095654 7.799767 3.917487 9.807810 2.147153 9.188523 10.108552 3.417899 1.994079 6.088665 3.860633 6.095570 4.356835 8.497558 0.000000 5.301797 4.056588 4.544616 11.455617 5.093970 2.632844 4.896521 3.016146 4.438139 3.721653 6.043920 2.835506 7.368325 2.200969 8.514426 3.443408 7.799784 1.095653 9.807856 3.917485 9.188536 2.147152 3.417897 10.108580 6.088693 1.994146 6.095642 3.860623 8.497632 4.356831 7.196353 0.000000 8.471735 7.127143 15.053180 2.749234 6.494367 8.323004 5.933940 8.766735 7.878611 7.066814 4.653071 10.117940 3.466363 11.287715 2.173946 12.521170 3.922518 11.444319 1.097604 13.711205 3.451357 12.730124 13.804947 2.189053 6.007495 9.102487 4.753845 10.408826 2.491236 12.616269 5.014657 10.685451 0.000000 7.127126 8.471748 2.749235 15.053145 8.322996 6.494375 8.766735 5.933940 7.066804 7.878619 10.117943 4.653071 11.287704 3.466364 12.521173 2.173947 11.444283 3.922519 13.711197 1.097604 12.730081 3.451358 2.189053 13.804919 9.102477 6.007513 10.408843 4.753846 12.616292 2.491240 10.685397 5.014656 14.644069 0.000000 6.051849 7.515342 13.910908 2.591336 4.961312 7.535249 5.314135 7.302577 6.004127 6.783599 4.743946 8.398650 3.471776 9.773334 3.912707 10.845376 2.183317 10.272284 3.436862 12.177204 1.093753 11.664684 12.551950 2.166334 4.099608 8.531538 5.618303 8.306348 5.008649 10.715430 2.485213 9.680547 4.344148 13.004853 0.000000 7.515338 6.051919 2.591333 13.910936 7.535275 4.961348 7.302619 5.314148 6.783610 6.004179 8.398703 4.743946 9.773376 3.471775 10.845435 3.912707 10.272304 2.183318 12.177255 3.436862 11.664700 1.093753 2.166333 12.551983 8.531562 4.099652 8.306420 5.618297 10.715509 5.008649 9.680550 2.485215 13.004913 4.344148 12.164078 0.000000 8.931314 9.018328 0.989583 16.435147 9.717822 7.438644 9.866836 7.271469 8.616684 8.724927 11.132155 6.171584 12.435965 4.738327 13.594755 3.941757 12.766158 4.422135 14.878386 2.548473 14.120420 3.244430 1.987154 15.120973 10.613755 6.698124 11.216207 6.583561 13.549293 4.663815 12.065156 5.359820 15.757872 2.396955 14.492961 3.565053 0.000000 9.018293 8.931326 16.435155 0.989583 7.438625 9.717816 7.271464 9.866819 8.724901 8.616685 6.171583 11.132131 4.738326 12.435953 3.941755 13.594727 4.422135 12.766171 2.548471 14.878367 3.244430 14.120438 15.120974 1.987153 6.698096 10.613752 6.583563 11.216166 4.663810 13.549243 5.359820 12.065187 2.396952 15.757844 3.565055 14.492998 17.085990 0.000000 0.8560682 0.0747775 0.0696179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 244 244 245 245 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 11388 LenP2D= 35872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.79D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1102.84837828362 -1102.97304890357 -0.124670619946 -1103.10853284210 -0.135483938535 -1102.35477624725 0.753756594854 -1103.26726621352 -0.912489966271 -1103.31656996695 -0.049303753433 -1103.32093236996 -0.004362403009 -1103.32130526456 -0.000372894603 -1103.32132115306 -0.000015888502 -1103.32132596437 -0.000004811310 -1103.32132514104 0.000000823332 -1103.32132534186 -0.000000200821 -1103.32132538584 -0.000000043979 -1103.32132554977 -0.000000163926 -1103.32132555610 -0.000000006330 -1103.32132555636 -0.000000000262 -1103.32132555644 -0.000000000075 -1103.32132555644 -0.000000000002 -1103.32132556 18 1.099147136120e+03 -6.188613901078e+03 2.179588018811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81681129e-06 -9.79491309e-05 -8.58483765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006303649 -0.072392575 -0.003405921 -0.006302091 0.072390509 -0.003466484 0.024652694 0.010291977 0.001042686 -0.024654286 -0.010288262 0.001045420 0.007598614 0.019930146 -0.000243204 -0.007602586 -0.019927881 -0.000237105 0.019018137 -0.011402329 0.001941825 -0.019026312 0.011405740 0.001935557 -0.011891142 0.052431213 0.002487725 0.011888818 -0.052428614 0.002540677 -0.013293209 0.018463536 0.000215051 0.013296763 -0.018470826 0.000236295 0.009625108 0.002390301 -0.001635137 -0.009621823 -0.002389231 -0.001632975 -0.001536851 0.006488406 -0.005134121 0.001545848 -0.006490725 -0.005132214 0.006666309 -0.004917672 0.004319782 -0.006668631 0.004917942 0.004313787 0.000745579 0.000550003 0.000277020 -0.000747396 -0.000552594 0.000273905 -0.002371678 -0.001773927 0.001244164 0.002377720 0.001777278 0.001243449 -0.002450631 0.002362943 0.003529401 0.002449079 -0.002359515 0.003527220 0.003740159 -0.002260876 0.000974910 -0.003741244 0.002262549 0.000968229 0.007246458 -0.003252574 -0.003222514 -0.007247180 0.003246836 -0.003229437 0.001509814 0.001780725 -0.001722252 -0.001510080 -0.001782403 -0.001721578 0.001981669 0.000071803 0.001863497 -0.001981252 -0.000071934 0.001866317 -0.006138889 0.001284621 -0.004866998 0.006139635 -0.001285678 -0.004865116 -0.001944064 -0.001796966 0.001795573 0.001943488 0.001798036 0.001794832 -0.000166331 0.000413816 0.000538711 0.000166133 -0.000413800 0.000539020 0.072392575 0.013796413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.34504181991 -1103.34506195335 -0.000020133441 -1103.34506163162 0.000000321731 -1103.34506204717 -0.000000415547 -1103.34506205390 -0.000000006732 -1103.34506206104 -0.000000007136 -1103.34506206136 -0.000000000327 -1103.34506206141 -0.000000000046 -1103.34506206145 -0.000000000042 -1103.34506206 9 1.098113555578e+03 -6.127431867962e+03 2.149429042508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809789 -18.809789 -18.746329 -18.746328 -14.056220 -14.056213 -10.020177 -10.020175 -9.986313 -9.986311 -9.969287 -9.969286 -9.933680 -9.933674 -9.926829 -9.926827 -9.926603 -9.926602 -9.925733 -9.925731 -9.920808 -9.920807 -9.920398 -9.920393 -0.987958 -0.987958 -0.970053 -0.957643 -0.888889 -0.864555 -0.796436 -0.796011 -0.738302 -0.730450 -0.698452 -0.698158 -0.691956 -0.681296 -0.629015 -0.615308 -0.593896 -0.576758 -0.565190 -0.558118 -0.546297 -0.514879 -0.512171 -0.511497 -0.499767 -0.485474 -0.460711 -0.442688 -0.432446 -0.423118 -0.415395 -0.406401 -0.405467 -0.395043 -0.394170 -0.392342 -0.390882 -0.374290 -0.373665 -0.369031 -0.365100 -0.361868 -0.347821 -0.339108 -0.338063 -0.335064 -0.332110 -0.316910 -0.310620 -0.310371 -0.305186 -0.276179 -0.246990 -0.246904 -0.239887 -0.234830 -0.221711 -0.221545 -0.193479 -0.185650 -0.107775 -0.074871 -0.057798 -0.057553 -0.033297 -0.022947 0.017735 0.018706 0.019790 0.055160 0.056687 0.071373 0.081589 0.083277 0.090516 0.101756 0.101814 0.117897 0.130830 0.131151 0.139649 0.140097 0.146273 0.148350 0.157738 0.161275 0.162457 0.166416 0.171529 0.187928 0.191075 0.194748 0.201976 0.210798 0.216769 0.227064 0.234988 0.239285 0.243735 0.252346 0.253780 0.263703 0.269778 0.274867 0.285790 0.293450 0.295865 0.301190 0.306177 0.306988 0.318337 0.320726 0.323963 0.325748 0.328388 0.345483 0.345526 0.347394 0.356626 0.361801 0.363664 0.364420 0.364433 0.368423 0.372449 0.375775 0.385004 0.386658 0.396088 0.403215 0.403746 0.405516 0.416628 0.419083 0.426715 0.427226 0.433843 0.444657 0.455753 0.460042 0.471405 0.472377 0.474300 0.486038 0.493033 0.495689 0.501068 0.513697 0.519166 0.532699 0.535961 0.546129 0.567542 0.571556 0.582007 0.602908 0.618254 0.618589 0.643682 0.643959 0.656099 0.667467 0.672398 0.681901 0.682721 0.690529 0.691053 0.702806 0.715258 0.745601 0.749699 0.770788 0.786639 0.790022 0.793322 0.815507 0.821358 0.835093 0.853767 0.857817 0.859561 0.878080 0.902507 0.905228 0.910203 0.919571 0.927909 0.940691 0.953308 0.957102 0.995479 0.997808 1.007830 1.019059 1.030431 1.036356 1.040910 1.063601 1.069599 1.079591 1.114713 1.128810 1.154315 1.160982 1.170016 1.170945 1.198204 1.217795 1.313106 1.323931 1.368313 1.381128 1.394187 1.442967 1.449448 1.481313 1.688268 1.698548 1.704524 1.707314 22.237673 22.296774 22.429979 22.431879 22.500306 22.513532 22.551116 22.551544 22.565482 22.570179 22.629788 22.634485 22.684739 22.686889 22.743359 22.746438 22.762929 22.764828 31.463906 31.511748 41.500374 41.500774 41.553159 41.559292 29.116821 29.116822 29.117462 29.117659 22.043368 22.044391 15.956515 15.956676 15.957209 15.957348 15.955018 15.955174 15.954709 15.955325 15.954268 15.954445 15.954874 15.954952 15.954738 15.954894 15.954374 15.954458 15.952884 15.953468 2.586062 2.586062 2.278936 2.508586 2.231260 2.087018 1.538956 1.558091 1.820437 1.657402 1.618340 1.604031 1.819806 1.718343 1.564667 1.739890 1.613762 1.526364 1.670915 1.628939 1.717104 1.365076 1.503550 1.513464 1.712627 1.475406 1.427042 1.412519 1.439097 1.279730 1.568638 1.402287 1.415275 1.225957 1.227171 1.473695 1.472005 1.346813 1.307061 2.364633 1.547926 2.113779 1.565312 1.882985 1.489622 1.634797 1.736251 1.477795 1.754481 1.734123 1.509850 1.923456 1.151371 1.144557 1.663045 1.760991 2.372921 2.353053 1.897203 1.588390 1.719708 1.794597 1.372453 1.371711 1.978835 1.745287 1.666987 1.475781 1.649785 1.540161 1.339542 2.059213 1.542028 1.588336 1.579309 1.777036 1.767061 1.475389 1.655042 1.574505 1.387866 1.623406 1.650490 1.586654 1.668114 1.508640 1.502571 1.818071 1.863552 1.787085 1.994494 1.176055 1.166839 1.435432 1.728220 1.828531 1.597317 1.730333 1.342512 1.592487 1.502919 1.296185 1.632590 1.627852 1.334050 1.396455 1.645875 1.705294 1.539216 1.294746 1.670226 1.408623 1.394015 1.925858 1.544698 1.758292 1.967562 1.799766 1.587338 2.004923 1.874164 1.884789 1.559139 2.122795 2.193221 1.888757 1.486036 1.554606 1.753663 1.745132 1.892415 1.967087 2.103830 1.853979 2.147083 2.106178 2.064319 2.052379 1.785970 2.008622 2.205243 2.527377 2.399582 2.150497 1.993743 1.841088 1.978460 1.913563 2.644605 2.388258 2.104381 2.131980 3.112712 2.397343 2.330611 2.587006 3.261800 3.129587 2.184686 2.381830 2.512944 2.199419 1.952982 2.864372 2.533762 2.505539 2.530500 2.655669 2.228958 2.401789 2.384222 2.539341 2.786131 2.395926 2.415302 2.424543 2.561253 2.676930 2.725162 2.960371 2.885117 2.846474 2.683175 2.695805 2.698630 2.842221 2.833606 2.806508 2.592877 2.909128 2.992361 2.643121 2.929212 3.028758 3.012486 2.958979 2.716438 2.747891 3.070223 3.016577 2.938678 2.956190 2.722461 2.603076 2.758729 2.631975 2.705004 2.756737 2.731724 2.713611 3.263710 3.182472 2.874371 2.911144 2.923938 4.130846 5.136066 5.154253 5.061187 5.080388 57.411403 57.410667 57.409479 57.407746 57.404588 57.407470 57.406716 57.407250 57.395123 57.395001 57.394754 57.395458 57.398169 57.397741 57.398103 57.397177 57.381143 57.380713 80.074811 80.070587 105.845844 105.845800 105.844332 105.842960 1.098113555578D+03 PT3904.800S 2017-12-15T07:11:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.214739 -0.214741 -0.421982 -0.421980 -0.441939 -0.441936 0.268387 0.268425 0.068370 0.068360 -0.407821 -0.407849 0.342468 0.342423 -0.354218 -0.354211 -0.379057 -0.379058 -0.408349 -0.408342 -0.355053 -0.355047 0.303165 0.303166 0.351796 0.351802 0.277579 0.277591 0.250789 0.250791 0.268540 0.268540 0.232266 0.232266 0.262327 0.262327 0.357474 0.357475 0.00000 -14.05621 -10.02018 -10.02017 -9.98631 -9.98631 -9.96929 -9.96929 -9.93368 -9.93367 -9.92683 -9.92683 -9.92660 -9.92660 -9.92573 -9.92573 -9.92081 -9.92081 -9.92040 -9.92039 -0.98796 -0.98796 -0.97005 -0.95764 -0.88889 -0.86456 -0.79644 -0.79601 -0.73830 -0.73045 -0.69845 -0.69816 -0.69196 -0.68130 -0.62902 -0.61531 -0.59390 -0.57676 -0.56519 -0.55812 -0.54630 -0.51488 -0.51217 -0.51150 -0.49977 -0.48547 -0.46071 -0.44269 -0.43245 -0.42312 -0.41540 -0.40640 -0.40547 -0.39504 -0.39417 -0.39234 -0.39088 -0.37429 -0.37366 -0.36903 -0.36510 -0.36187 -0.34782 -0.33911 -0.33806 -0.33506 -0.33211 -0.31691 -0.31062 -0.31037 -0.30519 -0.27618 -0.24699 -0.24690 -0.23989 -0.23483 -0.22171 -0.22154 -0.19348 -0.18565 -0.10777 -0.07487 -0.05780 -0.05755 -0.03330 -0.02295 0.01773 0.01871 0.01979 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85918 0.97278 0.86485 1.31003 1.02438 1.04014 0.45491 0.21493 0.38241 1.13252 0.85918 0.97278 0.86485 1.31003 1.02438 1.04014 0.45491 0.21494 0.38240 1.13231 0.85943 0.94960 0.89772 0.98148 1.19117 1.28114 0.21583 0.41814 0.49624 1.13231 0.85943 0.94960 0.89772 0.98150 1.19123 1.28106 0.21585 0.41820 0.49615 1.15914 0.83109 0.82375 0.75482 0.99237 0.98044 1.15092 0.18477 0.09034 0.46135 1.15914 0.83109 0.82375 0.75482 0.99237 0.98046 1.15090 0.18477 0.09038 0.46131 1.17433 0.81403 0.75892 0.35173 0.94639 0.80110 0.84237 -0.03390 -0.09747 0.22202 1.17433 0.81403 0.75892 0.35173 0.94638 0.80110 0.84237 -0.03390 -0.09746 0.22200 1.17448 0.81404 0.78715 0.22637 0.87039 0.87640 0.75881 0.17937 0.07228 0.17670 1.17448 0.81404 0.78715 0.22637 0.87039 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-3.87152848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0003 -0.9840 0.9840 -70.6263 -154.6243 -142.5567 -19.2880 0.0127 0.0022 51.9761 -32.0219 -19.9543 -19.2880 0.0127 0.0022 0.0267 0.0207 22.8256 0.0136 -0.0391 -112.8239 -0.0386 0.0054 14.1251 23.6338 -11157.5748 -1669.1455 -283.6369 -1581.2402 0.2644 -184.3187 0.2323 -0.8296 0.1710 -3157.3880 -3035.9159 -288.0399 -0.1015 -0.2427 -31.6509 0 -1103.3450621 5.204E-9 1.441E-5 38.6429946,-23.807465,-14.8355296,-14.3401553,0.0094677,0.0016 C01[X(C18H14N2O4)] 0.0000254 -0.0001251 -0.3871528 @ -0.000001685 0.000006350 0.000007492 0.000001642 -0.000006401 0.000007557 -0.000004344 0.000002832 -0.000007103 0.000004331 -0.000002835 -0.000007054 -0.000027828 -0.000050936 -0.000041924 0.000028180 0.000050615 -0.000041803 -0.000023018 0.000035493 0.000034565 0.000023204 -0.000035340 0.000034532 0.000011725 -0.000001136 -0.000003432 -0.000011906 0.000001139 -0.000003467 0.000009859 -0.000028452 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-0.000000461 0.000004009 308.20359999999977 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,11,12,13,14,24,23,7,8,10,9,5,6,4,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:38O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s7;s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s3s20s22;s4s19s21;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232855 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,11,12,13,14,24,23,7,8,10,9,5,6,4,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:38O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s7;s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s3s20s22;s4s19s21;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30653.inp" -scrdir="/scratch/" chk=000232855-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000020 0.024767 0.008275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.120038e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.5441824282 268 632 268 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,11,12,13,14,24,23,7,8,10,9,5,6,4,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:38O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s7;s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s3s20s22;s4s19s21;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478766 0.000000 8.548908 8.217839 0.000000 8.217798 8.548921 15.803401 0.000000 2.318375 3.659674 9.141628 6.753010 0.000000 3.659675 2.318376 6.753030 9.141620 2.737402 0.000000 3.651803 2.439648 9.189344 6.715790 1.413278 2.448681 0.000000 2.439647 3.651804 6.715794 9.189323 2.448681 1.413279 2.911845 0.000000 1.268952 4.212503 8.118557 7.992780 1.399261 2.475386 2.521391 1.493870 0.000000 4.212503 1.268952 7.992808 8.118559 2.475386 1.399261 1.493871 2.521392 2.945622 0.000000 4.792331 2.858468 10.417081 5.720294 2.475420 3.700591 1.378294 4.288595 3.786628 2.466387 0.000000 2.858461 4.792338 5.720293 10.417052 3.700589 2.475426 4.288596 1.378295 2.466383 3.786632 5.664589 0.000000 5.268777 4.311318 11.748740 4.257558 3.131080 5.019001 2.576462 5.366270 4.527659 3.885987 1.463629 6.712493 0.000000 4.311309 5.268797 4.257555 11.748722 5.019005 3.131094 5.366281 2.576466 3.885986 4.527674 6.712505 1.463630 7.890230 0.000000 6.612241 5.042925 12.885180 3.743887 4.474100 6.158345 3.778829 6.649193 5.871677 4.903715 2.479275 8.014094 1.427756 9.143388 0.000000 5.042910 6.612252 3.743886 12.885147 6.158339 4.474108 6.649193 3.778829 4.903706 5.871683 8.014095 2.479275 9.143377 1.427756 10.403405 0.000000 4.881017 5.340312 12.129758 3.693019 3.170013 5.545874 3.206019 5.552480 4.440345 4.661482 2.565517 6.792788 1.432003 8.090582 2.440459 9.271190 0.000000 5.340307 4.881065 3.693018 12.129765 5.545892 3.170044 5.552509 3.206029 4.661488 4.440383 6.792822 2.565517 8.090605 1.432002 9.271225 2.440460 8.452993 0.000000 7.432071 6.441689 14.188159 2.478755 5.484931 7.444013 5.014566 7.802759 6.864017 6.242400 3.787973 9.140159 2.476659 10.343632 1.405959 11.570089 2.824945 10.547554 0.000000 6.441673 7.432091 2.478755 14.188134 7.444010 5.484943 7.802764 5.014567 6.242392 6.864029 9.140168 3.787973 10.343628 2.476659 11.570097 1.405959 10.547526 2.824946 12.784207 0.000000 5.936412 6.676131 13.500932 2.398747 4.478544 6.941835 4.594298 6.886287 5.681110 6.051189 3.842585 8.084292 2.475499 9.420009 2.819448 10.558001 1.404961 9.830500 2.454261 11.861377 0.000000 6.676124 5.936464 2.398746 13.500943 6.941852 4.478573 6.886317 4.594307 6.051193 5.681149 8.084330 3.842584 9.420035 2.475497 10.558042 2.819448 9.830504 1.404961 11.861411 2.454262 11.213502 0.000000 7.148396 7.134944 1.401455 14.471974 7.780656 5.482663 7.902576 5.342936 6.727531 6.779030 9.168383 4.319528 10.465466 2.857576 11.637585 2.439033 10.797978 2.440215 12.915414 1.417516 12.159182 1.415118 0.000000 7.134908 7.148409 14.471979 1.401455 5.482643 7.780649 5.342932 7.902558 6.779004 6.727533 4.319530 9.168359 2.857579 10.465453 2.439035 11.637558 2.440215 10.797989 1.417516 12.915394 1.415118 12.159198 13.153300 0.000000 2.470278 4.507524 10.073376 5.965128 1.024549 3.758504 2.102640 3.358277 2.045102 3.402950 2.700556 4.501079 2.844738 5.888761 4.164575 6.942983 2.534199 6.509833 4.967613 8.273696 3.701131 7.910458 8.697464 4.774268 0.000000 4.507527 2.470276 5.965155 10.073371 3.758504 1.024550 3.358276 2.102643 3.402952 2.045100 4.501082 2.700567 5.888759 2.844759 6.942992 4.164590 6.509817 2.534240 8.273702 4.967633 7.910443 3.701169 4.774295 8.697460 4.777273 0.000000 5.696759 2.395038 10.449550 6.268453 3.395531 3.920538 2.069850 4.806795 4.590440 2.534332 1.097238 6.164635 2.191237 7.039614 2.678373 8.379245 3.488497 6.920873 4.074887 9.398036 4.647623 8.117468 9.278435 4.882824 3.756145 4.526726 0.000000 2.395023 5.696759 6.268448 10.449504 3.920528 3.395533 4.806787 2.069848 2.534321 4.590438 6.164625 1.097237 7.039590 2.191236 8.379231 2.678373 6.920823 3.488492 9.398013 4.074885 8.117413 4.647618 4.882819 9.278394 4.526715 3.756153 6.804349 0.000000 7.169017 4.724121 12.811082 4.636918 4.934370 6.187868 3.994519 6.879809 6.300514 4.847323 2.666251 8.256536 2.179710 9.273390 1.096096 10.553956 3.435929 9.283108 2.164543 11.646315 3.915510 10.502650 11.619549 3.429994 4.806791 6.854033 2.422897 8.734101 0.000000 4.724098 7.169010 4.636919 12.811027 6.187847 4.934365 6.879793 3.994510 4.847304 6.300505 8.256519 2.666247 9.273360 2.179708 10.553936 1.096095 9.283053 3.435928 11.646285 2.164544 10.502589 3.915510 3.429993 11.619501 6.854009 4.806795 8.734096 2.422897 10.781186 0.000000 4.056510 5.301799 11.455592 4.544618 2.632794 5.093939 3.016130 4.896472 3.721590 4.438125 2.835508 6.043865 2.200973 7.368284 3.443410 8.514372 1.095655 7.799767 3.917487 9.807809 2.147153 9.188523 10.108551 3.417900 1.994079 6.088664 3.860634 6.095570 4.356836 8.497557 0.000000 5.301797 4.056589 4.544615 11.455617 5.093970 2.632845 4.896521 3.016147 4.438139 3.721653 6.043920 2.835506 7.368325 2.200969 8.514427 3.443407 7.799784 1.095652 9.807856 3.917485 9.188536 2.147152 3.417898 10.108581 6.088693 1.994146 6.095643 3.860623 8.497632 4.356830 7.196353 0.000000 8.471735 7.127143 15.053180 2.749234 6.494367 8.323004 5.933940 8.766735 7.878611 7.066814 4.653071 10.117940 3.466363 11.287715 2.173947 12.521171 3.922518 11.444319 1.097605 13.711204 3.451357 12.730124 13.804948 2.189053 6.007496 9.102488 4.753845 10.408826 2.491237 12.616269 5.014658 10.685451 0.000000 7.127126 8.471749 2.749234 15.053146 8.322996 6.494376 8.766735 5.933940 7.066804 7.878619 10.117943 4.653071 11.287705 3.466364 12.521172 2.173947 11.444284 3.922519 13.711197 1.097605 12.730082 3.451358 2.189053 13.804920 9.102477 6.007513 10.408843 4.753846 12.616292 2.491240 10.685397 5.014656 14.644069 0.000000 6.051849 7.515341 13.910907 2.591335 4.961311 7.535249 5.314135 7.302576 6.004127 6.783599 4.743945 8.398650 3.471775 9.773334 3.912707 10.845376 2.183317 10.272284 3.436861 12.177203 1.093752 11.664684 12.551950 2.166333 4.099608 8.531538 5.618303 8.306348 5.008649 10.715430 2.485213 9.680547 4.344148 13.004853 0.000000 7.515338 6.051919 2.591333 13.910936 7.535275 4.961347 7.302619 5.314148 6.783609 6.004178 8.398703 4.743945 9.773376 3.471774 10.845434 3.912707 10.272303 2.183317 12.177255 3.436862 11.664700 1.093752 2.166334 12.551983 8.531561 4.099651 8.306420 5.618297 10.715508 5.008648 9.680549 2.485215 13.004913 4.344148 12.164078 0.000000 8.931314 9.018329 0.989583 16.435147 9.717822 7.438644 9.866837 7.271469 8.616684 8.724927 11.132155 6.171585 12.435966 4.738327 13.594755 3.941757 12.766159 4.422136 14.878386 2.548473 14.120420 3.244431 1.987154 15.120973 10.613755 6.698124 11.216207 6.583562 13.549293 4.663815 12.065156 5.359820 15.757873 2.396955 14.492962 3.565054 0.000000 9.018293 8.931326 16.435154 0.989583 7.438625 9.717816 7.271464 9.866819 8.724902 8.616685 6.171583 11.132131 4.738326 12.435953 3.941755 13.594727 4.422135 12.766171 2.548470 14.878366 3.244430 14.120437 15.120974 1.987152 6.698096 10.613752 6.583562 11.216166 4.663810 13.549243 5.359821 12.065187 2.396952 15.757844 3.565055 14.492997 17.085990 0.000000 C18H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,11,12,13,14,24,23,7,8,10,9,5,6,4,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:38O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s7;s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s3s20s22;s4s19s21;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8560681 0.0747775 0.0696179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 11388 LenP2D= 35872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.79D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1102.88606255523 -1102.98490709564 -0.098844540406 -1103.10941448124 -0.124507385599 -1102.29508936618 0.814325115057 -1103.29394540260 -0.998856036417 -1103.33620155041 -0.042256147819 -1103.34421235330 -0.008010802883 -1103.34489994818 -0.000687594883 -1103.34493519058 -0.000035242398 -1103.34494014926 -0.000004958678 -1103.34505347297 -0.000113323717 -1103.34505350640 -0.000000033426 -1103.34505369731 -0.000000190908 -1103.34505380117 -0.000000103858 -1103.34505381990 -0.000000018732 -1103.34505382086 -0.000000000963 -1103.34505382092 -0.000000000061 -1103.34505382095 -0.000000000028 -1103.34505382094 0.000000000006 -1103.34505382 19 1.098113567092e+03 -6.127431861812e+03 2.149429058471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419013. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 2.98D+03 5.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.44D+02 3.72D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.26D+00 1.07D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.49D-03 3.89D-03. 94 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.02D-07 6.28D-05. 18 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.59D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.27D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 571 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 643.872 -15.565 218.278 0.000 0.000 101.714 1220.273 -58.189 525.593 -0.001 0.001 169.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3390.400S 2017-12-15T07:26:12.000+01:00 -18.80979 -18.80979 -18.74633 -18.74633 -14.05622 -14.05621 -10.02018 -10.02017 -9.98631 -9.98631 -9.96929 -9.96928 -9.93368 -9.93367 -9.92683 -9.92683 -9.92660 -9.92660 -9.92573 -9.92573 -9.92081 -9.92081 -9.92040 -9.92039 -0.98796 -0.98796 -0.97005 -0.95764 -0.88889 -0.86456 -0.79644 -0.79601 -0.73830 -0.73045 -0.69845 -0.69816 -0.69196 -0.68130 -0.62901 -0.61531 -0.59390 -0.57676 -0.56519 -0.55812 -0.54630 -0.51488 -0.51217 -0.51150 -0.49977 -0.48547 -0.46071 -0.44269 -0.43245 -0.42312 -0.41539 -0.40640 -0.40547 -0.39504 -0.39417 -0.39234 -0.39088 -0.37429 -0.37367 -0.36903 -0.36510 -0.36187 -0.34782 -0.33911 -0.33806 -0.33506 -0.33211 -0.31691 -0.31062 -0.31037 -0.30519 -0.27618 -0.24699 -0.24690 -0.23989 -0.23483 -0.22171 -0.22155 -0.19348 -0.18565 -0.10777 -0.07487 -0.05780 -0.05755 -0.03330 -0.02295 0.01773 0.01871 0.01979 0.05516 0.05668 0.07137 0.08159 0.08328 0.09052 0.10176 0.10181 0.11790 0.13083 0.13115 0.13965 0.14010 0.14627 0.14835 0.15774 0.16127 0.16246 0.16642 0.17154 0.18793 0.19108 0.19475 0.20197 0.21081 0.21677 0.22706 0.23499 0.23929 0.24374 0.25235 0.25378 0.26370 0.26978 0.27487 0.28578 0.29345 0.29587 0.30119 0.30618 0.30698 0.31834 0.32073 0.32397 0.32575 0.32839 0.34548 0.34553 0.34738 0.35662 0.36180 0.36365 0.36441 0.36443 0.36842 0.37245 0.37577 0.38501 0.38666 0.39609 0.40321 0.40373 0.40550 0.41663 0.41908 0.42671 0.42723 0.43385 0.44466 0.45575 0.46004 0.47140 0.47238 0.47430 0.48603 0.49303 0.49568 0.50107 0.51369 0.51916 0.53270 0.53596 0.54613 0.56754 0.57156 0.58201 0.60291 0.61825 0.61859 0.64370 0.64397 0.65610 0.66747 0.67240 0.68190 0.68272 0.69053 0.69105 0.70280 0.71526 0.74560 0.74970 0.77079 0.78664 0.79002 0.79332 0.81550 0.82136 0.83510 0.85377 0.85782 0.85956 0.87807 0.90251 0.90523 0.91020 0.91957 0.92791 0.94069 0.95331 0.95710 0.99548 0.99781 1.00783 1.01907 1.03044 1.03637 1.04091 1.06360 1.06960 1.07958 1.11471 1.12882 1.15432 1.16098 1.17003 1.17095 1.19820 1.21780 1.31311 1.32393 1.36833 1.38112 1.39419 1.44296 1.44945 1.48131 1.68827 1.69854 1.70453 1.70732 22.23767 22.29677 22.42998 22.43188 22.50031 22.51353 22.55112 22.55155 22.56548 22.57018 22.62979 22.63449 22.68474 22.68689 22.74336 22.74644 22.76293 22.76483 31.46391 31.51175 41.50038 41.50078 41.55316 41.55929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256127 -0.256127 -0.423067 -0.423067 -0.429008 -0.429007 0.220500 0.220496 0.063990 0.063989 -0.376729 -0.376725 0.456915 0.456908 -0.364786 -0.364785 -0.355872 -0.355878 -0.393329 -0.393329 -0.362179 -0.362176 0.283413 0.283413 0.347756 0.347758 0.268684 0.268684 0.241669 0.241670 0.234554 0.234560 0.225653 0.225653 0.258422 0.258422 0.359543 0.359543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.256127 -0.256127 -0.063524 -0.063524 -0.081252 -0.081250 0.220500 0.220496 0.063990 0.063989 -0.108045 -0.108041 0.456915 0.456908 -0.123117 -0.123115 -0.121319 -0.121318 -0.167677 -0.167676 -0.103757 -0.103754 0.283413 0.283413 0.00000 -4.96654030e-06 -6.49324560e-06 -3.87194710e-01 6.43872275e+02 -1.55653673e+01 2.18278344e+02 -2.22505002e-04 3.78650846e-04 1.01714011e+02 -2.6746 -0.0007 0.0003 0.0009 2.3888 3.0944 16.5234 27.0266 35.4235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5135 27.0239 35.4133 60.9458 63.0606 69.0155 103.7254 150.6936 157.0417 168.5788 194.2471 201.1274 228.9795 248.3266 277.1607 342.8788 353.2433 373.8614 373.9879 390.1077 392.7645 413.6166 415.0944 431.0548 466.9208 474.3385 483.6227 492.6157 528.6321 544.4069 553.5299 562.9480 599.7410 630.4782 635.2590 672.1756 705.4149 709.7506 720.0004 733.7422 748.0563 753.9113 757.3284 786.2399 792.0677 810.0646 811.6025 834.2046 836.9131 848.4499 849.1495 898.0363 901.6962 918.3914 945.3989 946.0308 963.8857 963.9252 999.1361 999.1558 1105.7117 1110.4043 1140.4348 1144.5176 1146.7220 1181.5718 1185.2473 1189.3416 1215.3853 1230.4346 1258.7525 1258.9604 1304.2467 1309.9468 1318.0418 1320.5863 1379.1173 1383.8198 1385.2123 1389.7989 1409.1812 1420.6113 1436.6253 1437.6644 1502.6520 1503.7726 1578.4952 1579.1502 1590.4063 1607.2531 1623.4660 1623.6024 1645.4265 1648.1654 3117.0383 3117.0799 3126.9770 3127.0784 3138.3954 3138.4203 3145.7461 3145.7553 3173.5345 3173.5552 3506.6450 3508.0445 3580.3862 3580.5782 7.9933 5.8798 4.1179 6.8489 6.9960 5.1497 8.2281 8.1306 6.3097 5.5979 6.1271 8.1597 6.7013 5.9801 7.6206 4.8238 5.9596 1.1214 1.1266 3.9326 4.0848 3.0016 3.0652 9.1366 9.5209 5.5516 4.3676 3.9124 2.3692 3.3560 5.4883 6.0108 6.4576 6.8927 6.9674 1.7444 2.7366 5.1106 3.7470 4.8717 4.8810 2.1944 2.2307 5.7995 3.6879 1.3698 1.5429 1.7483 1.6094 3.5364 3.2752 1.4345 1.4453 3.1728 1.3993 1.4112 1.3319 1.3258 2.7875 2.7843 1.6616 1.4895 1.7528 1.3445 1.7487 1.7176 1.1199 1.5466 1.7938 2.1072 2.7844 2.7233 4.0746 2.4622 1.3885 1.3287 4.4998 5.5011 2.2767 1.8332 2.4556 2.8831 3.1113 2.9076 2.7749 2.8083 6.0477 5.9480 7.7240 5.2455 6.1044 6.4099 5.3764 7.9632 1.0883 1.0883 1.0882 1.0880 1.0889 1.0889 1.0959 1.0959 1.0957 1.0957 1.0758 1.0758 1.0660 1.0661 0.0013 0.0025 0.0030 0.0150 0.0164 0.0145 0.0522 0.1088 0.0917 0.0937 0.1362 0.1945 0.2070 0.2173 0.3449 0.3341 0.4381 0.0923 0.0928 0.3526 0.3713 0.3026 0.3112 1.0002 1.2230 0.7359 0.6019 0.5594 0.3901 0.5860 0.9908 1.1223 1.3685 1.6143 1.6566 0.4644 0.8023 1.5168 1.1445 1.5453 1.6093 0.7349 0.7538 2.1123 1.3632 0.5296 0.5988 0.7168 0.6642 1.4999 1.3914 0.6816 0.6924 1.5767 0.7368 0.7441 0.7291 0.7258 1.6395 1.6377 1.1969 1.0821 1.3432 1.0377 1.3548 1.4128 0.9269 1.2889 1.5612 1.8796 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